(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol

C20H28N2O2+2 — CID 6992895

IUPAC(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCc1cccc(OC[C@@H](O)C[NH+]2CC[NH+](c3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O2/c1-17-6-5-9-20(14-17)24-16-19(23)15-21-10-12-22(13-11-21)18-7-3-2-4-8-18/h2-9,14,19,23H,10-13,15-16H2,1H3/p+2/t19-/m0/s1
InChIKeyNBGZKUGCLABWPY-IBGZPJMESA-P
MW328.46 g/mol
LogP-0.15
Rot. Bonds6

About (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol

(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 6992895) has the molecular formula C20H28N2O2+2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID6992895
Molecular FormulaC20H28N2O2+2
Molecular Weight328.46 g/mol
Exact Mass328.21
IUPAC Name(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCc1cccc(OC[C@@H](O)C[NH+]2CC[NH+](c3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O2/c1-17-6-5-9-20(14-17)24-16-19(23)15-21-10-12-22(13-11-21)18-7-3-2-4-8-18/h2-9,14,19,23H,10-13,15-16H2,1H3/p+2/t19-/m0/s1
InChIKeyNBGZKUGCLABWPY-IBGZPJMESA-P
XLogP-0.15
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate
CID 110181906
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone
CID 4993276
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
(2S)-1-(3-methoxyphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6940086
1-(3-methylphenoxy)butan-2-ol
CID 13089920
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2499294
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181188

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 6992895) is (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol is Cc1cccc(OC[C@@H](O)C[NH+]2CC[NH+](c3ccccc3)CC2)c1.
What is the InChIKey of (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is NBGZKUGCLABWPY-IBGZPJMESA-P. The full InChI is InChI=1S/C20H26N2O2/c1-17-6-5-9-20(14-17)24-16-19(23)15-21-10-12-22(13-11-21)18-7-3-2-4-8-18/h2-9,14,19,23H,10-13,15-16H2,1H3/p+2/t19-/m0/s1.
What are the key properties of (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 328.46 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 6992895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).